G2.有机污染物的理化性质 碎片常数与 H C Ha 结构因子法 benzene toluene or methyl benzene) log Kr= 2. 13 logK。w=269Δ=0.56 CH2 CH3 CH2 CHa., CH3 methyl ethyl ketone 2-pentanone for 2-butanone) logK。w=029 LogK=0.79△=0.50 CH CHa N-methyl aniline N, N-dimethyl aniline log Kow=1.66 logK。w=2.31Δ=0.55 资料来源: R. P Schwarzenbach,P. M. Gschwend,D. M. Imboden, Environmental Organic Chemistry, John Wiley sons, Inc
资料来源：R. P. Schwarzenbach, P. M. Gschwend, D. M. Imboden, Environmental Organic Chemistry, John Wiley & Sons, Inc. 2. 有机污染物的理化性质 碎片常数与 结构因子法
G2.有机污染物的理化性质 Table 5-1. Some common fragment constants(f)useful for log Kow estimation fragment H 020 C aromatic 碎片常数与结构因子 C aromatic between rings 0.23 法 38 03 006 0.94 B 0.20 gKow=∑+∑ 1.3 -182 0.61 053 H 0.44 2.18 -093 NH 2.15 009 -NH2 1,54 100 1.16 003 Ketone-C(=O Carboxylate COo 519 -4.13 资料来源:RP Carboxylic acid Schwarzenbach. P. M -COOH Ester-COo 49 0.56 0.09 Gschwend d M. Imboden From Hansch and Leo, 1979. Superscript indicates constant for substituents Environmental organic bonded to aromatic carbons, and when it is used twice it refers to fragments bound to aromatic carbon on both sides. fragment constants for halogens bonded to Chemistry, John wiley & isolated double bonds are given by 1/2( +f )and those for polar substituents containing N or o are given by 2/3f+1 3f Sons. Inc
= + j j i log KOW f i F 碎片常数与结构因子 法 Table 5-1. Some common fragment constants ( f ) useful for logKow estimation 资料来源：R. P. Schwarzenbach, P. M. Gschwend, D. M. Imboden, Environmental Organic Chemistry, John Wiley & Sons, Inc. 2. 有机污染物的理化性质
G2.有机污染物的理化性质 定量结构性质关系(QSPR);定量结构活性关系(QSAR) Molecular behavior Partition Coefficients Molecular bulk Rate Constants Properties Toxicity, QSPR QSAR Environmental Science Microcosmic Properties and Technology (Molecular Structures) Natural environment Engineering facilities
2. 有机污染物的理化性质 QSPR QSAR Environmental Science and Technology Natural Environment Engineering Facilities Partition Coefficients, Rate Constants, Toxicity, …… Molecular Behavior Molecular Bulk Properties Microcosmic Properties (Molecular Structures) 定量结构-性质关系(QSPR)；定量结构-活性关系(QSAR)
G2.有机污染物的理化性质 分子间作用力 Dipole-dipole interactions 0 R Dipole-Induced dipole Interactions Induced dipole-Induced dipole interaction (Dispersive interactions, London forces;
2. 有机污染物的理化性质 分子间作用力 Induced dipole-Induced dipole interaction (Dispersive interactions, London forces; Dipole-dipole interactions Dipole-Induced dipole Interactions
G2.有机污染物的理化性质 22水溶解度(S)( Water solubility 水溶解度(S定义为:在一定温度下,该物质溶解在单 位量的纯水中的最大量 具有较高水溶解度的物质迅速为水循环所分散; 生物富集系数; 土壤和沉积物吸附系数; 光解、水解、生物降解;
水溶解度(Sw)定义为：在一定温度下，该物质溶解在单 位量的纯水中的最大量。 2.2 水溶解度(Sw) 2. 有机污染物的理化性质 (Water solubility) 具有较高水溶解度的物质迅速为水循环所分散; 生物富集系数； 土壤和沉积物吸附系数； 光解、水解、生物降解；